About 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione
2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione (PubChem CID 23907794) has the molecular formula C37H27BrO5
and a molecular weight of 631.52 g/mol. Its IUPAC name is 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione |
|---|
| PubChem CID | 23907794 |
|---|
| Molecular Formula | C37H27BrO5 |
|---|
| Molecular Weight | 631.52 g/mol |
|---|
| Exact Mass | 630.10 |
|---|
| IUPAC Name | 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione |
|---|
| SMILES | COc1ccc(C(=O)C(C(=O)c2ccc(-c3ccccc3)cc2)C2c3ccccc3OC2C(=O)c2ccc(Br)cc2)cc1 |
|---|
| InChI | InChI=1S/C37H27BrO5/c1-42-29-21-17-26(18-22-29)35(40)33(34(39)25-13-11-24(12-14-25)23-7-3-2-4-8-23)32-30-9-5-6-10-31(30)43-37(32)36(41)27-15-19-28(38)20-16-27/h2-22,32-33,37H,1H3 |
|---|
| InChIKey | WCFXAOIIPPVKFK-UHFFFAOYSA-N |
|---|
| XLogP | 8.23 |
|---|
| TPSA | 69.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 631.52 |
| LogP ≤ 5 | 8.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?
The IUPAC name of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione (CID 23907794) is 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?
The canonical SMILES for 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione is COc1ccc(C(=O)C(C(=O)c2ccc(-c3ccccc3)cc2)C2c3ccccc3OC2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?
The InChIKey is WCFXAOIIPPVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BrO5/c1-42-29-21-17-26(18-22-29)35(40)33(34(39)25-13-11-24(12-14-25)23-7-3-2-4-8-23)32-30-9-5-6-10-31(30)43-37(32)36(41)27-15-19-28(38)20-16-27/h2-22,32-33,37H,1H3.
What are the key properties of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?
2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione has a molecular weight of 631.52 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione is sourced from PubChem (CID 23907794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).